MMsINC Database Search


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MMsINC code: MMs02368575

Type: Neutral
Formula: C₉H₁₂N+

SMILES:

[n+]1(ccccc1C)CC=C

InChI:

InChI=1/C9H12N/c1-3-7-10-8-5-4-6-9(10)2/h3-6,8H,1,7H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.621 kcal/mol

Physical Properties
Molecular Weight: 134.202 g/mol	logS: -0.80598	SlogP: 1.73492	Reactive groups: 0

Topological Properties
Globularity: 0.124872	Sterimol/B1: 2.2195	Sterimol/B2: 2.75671	Sterimol/B3: 3.19778
Sterimol/B4: 6.36272	Sterimol/L: 10.5037

Surface and Volume Properties
Accessible surface: 335.905	Positive charged surface: 216.058	Negative charged surface: 119.847	Volume: 155.375
Hydrophobic surface: 261.88	Hydrophilic surface: 74.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.